N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 532798
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c12c(nc(nc1N(CCc1c(ncs1)C)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)CCc1scnc1C
• InChI: InChI=1S/C18H19N7S/c1-12-15(26-11-20-12)6-8-24(2)17-14-10-21-25(3)18(14)23-16(22-17)13-5-4-7-19-9-13/h4-5,7,9-11H,6,8H2,1-3H3
• InChIKey: QHHBDCKAJLWRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7039142
• LogD (pH = 7.4): 2.7136512
• Log P: 2.7137766
• 摩尔折射率: 124.9643 cm^3
• 极化性: 39.04111 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.25
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5